 | Bond Orders and Energy Components: Extracting Chemical Information from Molecular Wave Functions While modern computational methods can provide us with the wave function of a molecule in numerical form, most computer programs lack the sophisticated tools needed to extract chemical concepts from these wave functions. Saving researchers vast time and potential confusion, this volume collects and organizes those validated tools currently scattered throughout the literature and details their application. It provides immediate access for those needing to calculate such critical factors as bond order and valence indices, and atomic and diatomic contributions to molecular energy. Supporting material is available for download from the authors' continually updated website. Istvan Mayer, he was working three months with the late Professor Per-Olov L owdin in Gainesville, Florida, and between 1997 and 1999 he had spent three semesters at the Grenoble University, France. |
